Title | Density-functional calculation of the inner-shell spectra for two stable enol tautomers: acetylacetone and malonaldehyde |
Publication Type | Journal Article |
Year of Publication | 1998 |
Authors | Chong, DP, Hu, CH |
Journal | Journal of Electron Spectroscopy and Related Phenomena |
Volume | 94 |
Pagination | 181-185 |
Date Published | Jun |
Type of Article | Article |
ISBN Number | 0368-2048 |
Keywords | APPROXIMATION, ATOMS, core electron binding energies, density, ELECTRON BINDING-ENERGIES, enols of acetylacetone and malonaldehyde, EXCHANGE, functional theory, HYDROGEN, INNER-SHELL EXCITATION, SPECTROSCOPY |
Abstract | In this paper we report results from our theoretical studies on two P-diketones which exist as stable enol tautomers: acetylacetone and malonaldehyde. We found that density functional theory (DFT) with Becke’s exchange functional and Perdew’s correlation functional can accurately predict the core-electron binding energies (CEBEs) of both molecules. The oxygen 1s –> pi* inner-shell excitation spectra (ISES) of both tautomers have also been studied using our DFT procedure. The CEBEs for the corresponding carbons and oxygens of the C=O and C-OH groups of malonaldehyde are larger than those of acetylacetone, The first term values corresponding to a core-hole on the carbonyl oxygen were found to be larger than those with a core-hole on the enol oxygen. The observation indicates that the effect of a core-hole in the proximity of pi*: orbital has a stronger effect on increasing the electron affinity of the core-ionized cation. (C) 1998 Elsevier Science B.V. All rights reserved. |
URL | <Go to ISI>://000074806800018 |
![](https://chem.ubc.ca/sites/default/files/styles/header_large_c/public/header_images/ugradlab-header.jpg?itok=-FidXx5L×tamp=1585256910)